PC-Compounds ::= { { id { id cid 24899524 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, element { f, f, f, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22 }, aid2 { 23, 23, 23, 14, 15, 12, 13, 14, 9, 15, 33, 15, 17, 37, 10, 11, 24, 12, 25, 26, 13, 27, 28, 29, 30, 31, 32, 16, 34, 35, 36, 18, 19, 21, 38, 22, 39, 21, 22, 23, 40, 41 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -65607, 10, -4 }, { -68009, 10, -4 }, { -6813, 10, -3 }, { 73166, 10, -4 }, { 1032, 10, -4 }, { 51412, 10, -4 }, { 16602, 10, -4 }, { -5483, 10, -4 }, { 28223, 10, -4 }, { 38827, 10, -4 }, { 34084, 10, -4 }, { 4613, 10, -3 }, { 41408, 10, -4 }, { 64943, 10, -4 }, { 3635, 10, -4 }, { 69522, 10, -4 }, { -19493, 10, -4 }, { -27071, 10, -4 }, { -25732, 10, -4 }, { -47127, 10, -4 }, { -40887, 10, -4 }, { -39548, 10, -4 }, { -61898, 10, -4 }, { 24887, 10, -4 }, { 46201, 10, -4 }, { 34303, 10, -4 }, { 26247, 10, -4 }, { 41219, 10, -4 }, { 39361, 10, -4 }, { 5417, 10, -3 }, { 45877, 10, -4 }, { 34389, 10, -4 }, { 17962, 10, -4 }, { 64179, 10, -4 }, { 6798, 10, -3 }, { 80214, 10, -4 }, { -1669, 10, -4 }, { -22332, 10, -4 }, { -20551, 10, -4 }, { -46618, 10, -4 }, { -44333, 10, -4 } }, y { { 275, 10, -4 }, { -13881, 10, -4 }, { 7473, 10, -4 }, { -9121, 10, -4 }, { 18779, 10, -4 }, { -4661, 10, -4 }, { 3424, 10, -4 }, { -2742, 10, -4 }, { 1189, 10, -3 }, { 8682, 10, -4 }, { 10831, 10, -4 }, { -4443, 10, -4 }, { -2403, 10, -4 }, { -7253, 10, -4 }, { 7572, 10, -4 }, { -7716, 10, -4 }, { -2582, 10, -4 }, { -13906, 10, -4 }, { 8893, 10, -4 }, { -2278, 10, -4 }, { -13753, 10, -4 }, { 9046, 10, -4 }, { -2125, 10, -4 }, { 22228, 10, -4 }, { 16812, 10, -4 }, { 829, 10, -3 }, { 12023, 10, -4 }, { 19049, 10, -4 }, { -13001, 10, -4 }, { -5806, 10, -4 }, { -2366, 10, -4 }, { -10817, 10, -4 }, { -6233, 10, -4 }, { -15556, 10, -4 }, { 2001, 10, -4 }, { -10026, 10, -4 }, { -11452, 10, -4 }, { -22912, 10, -4 }, { 18031, 10, -4 }, { -2267, 10, -3 }, { 18027, 10, -4 } }, z { { 15572, 10, -4 }, { -684, 10, -4 }, { -4791, 10, -4 }, { -5432, 10, -4 }, { 16, 10, -2 }, { 1408, 10, -4 }, { -5917, 10, -4 }, { -5141, 10, -4 }, { -4479, 10, -4 }, { -15085, 10, -4 }, { 9648, 10, -4 }, { -12241, 10, -4 }, { 11906, 10, -4 }, { 3575, 10, -4 }, { -2712, 10, -4 }, { 17935, 10, -4 }, { -3207, 10, -4 }, { -6197, 10, -4 }, { 1687, 10, -4 }, { 604, 10, -4 }, { -4291, 10, -4 }, { 3592, 10, -4 }, { 2647, 10, -4 }, { -6017, 10, -4 }, { -15203, 10, -4 }, { -25064, 10, -4 }, { 1722, 10, -3 }, { 11089, 10, -4 }, { -13272, 10, -4 }, { -19545, 10, -4 }, { 21863, 10, -4 }, { 11566, 10, -4 }, { -8734, 10, -4 }, { 23367, 10, -4 }, { 22702, 10, -4 }, { 18273, 10, -4 }, { -8744, 10, -4 }, { -10017, 10, -4 }, { 4226, 10, -4 }, { -6675, 10, -4 }, { 7412, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017BEFC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 440044, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30499, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 16486969614114125186", "10299344 5 17458345230008889674", "10753850 27 17676481731969788352", "11089746 13 16845569829354212705", "11315181 36 18343587356480085633", "11524674 6 18060700611134885207", "11638347 137 15985109600136561094", "11724838 91 12967120623278682364", "12166972 35 17967536791399526197", "12236239 1 18114184155054336437", "125118 31 14620804781470849042", "12516196 113 17060621105049135792", "12616971 3 18409726304688863420", "12730499 353 13190339059182419056", "13073987 5 17059784308160120010", "13533116 47 17748824116113649696", "13668630 136 16660364774856606058", "13685833 64 18333449846323544968", "13862211 1 18412263965263347333", "14123256 10 10737286844197473270", "14251752 14 18113333090136478477", "14251764 18 18131070458823153308", "14528608 73 11097850804658938165", "15183329 4 18334579035732309175", "15348495 7 17417805209695495106", "15537594 2 17895184515397284602", "17857418 61 18408319986583763142", "19489759 90 17704073988979564745", "20157964 124 13614527355096002412", "21130935 74 16773806870126116999", "21150785 3 13623533463144167778", "21267235 1 18407764732979471692", "22061861 79 15936405645783267466", "221357 26 14779262008415777086", "22224240 67 16271921614904529190", "23035841 295 18260265252440086747", "23081809 10 18341335599600125893", "23198884 109 15502375612789002749", "23402539 116 17918273173802738885", "23522609 53 17898038826150781661", "23559900 14 17988643059487077176", "2767999 5 11383831571910437522", "28498 318 18186516579759719487", "29717793 49 17603308141987435556", "3004659 81 18335991925997546612", "3472631 163 9871456648130436970", "351380 3 18040429984668085146", "4073 2 17824548697884957440", "4325135 7 8142085359822932754", "4340502 62 15482673485395055156", "445580 37 12396569716263472071", "46194498 28 15213019345827136230", "465052 167 17748830717752800330", "5104073 3 18129386075929162467", "5207 217 9223228554929921229", "5385378 56 17916600739091591991", "559249 180 18411416237588189591", "59682541 35 15482379937123064458", "59755656 215 18411419475328873151", "59755656 520 17168143464385629835", "6438161 24 15213288722049474000" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42483, 10, -2 }, { 2103, 10, -2 }, { 135, 10, -2 }, { 121, 10, -2 }, { 15, 10, -1 }, { 1, 10, -1 }, { -18, 10, -2 }, { -681, 10, -2 }, { -425, 10, -2 }, { 2, 10, -1 }, { 6, 10, -2 }, { -155, 10, -2 }, { -5, 10, -2 }, { -82, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 885482, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2405, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 2, 19, 4, 22, 6, 14, 3, 18, 10, 21, 7, 16, 9, 17, 25, 23, 24, 20, 11, 5, 26, 8, 12, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "27", "1 -0.34", "12 0.3", "13 0.3", "14 0.57", "15 0.69", "16 0.06", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.14", "21 -0.15", "22 -0.15", "23 1.16", "3 -0.34", "33 0.37", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.57", "6 -0.66", "7 -0.73", "8 -0.55", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "6 17 18 19 20 21 22 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }